Question 1

What is the IUPAC name of 9-N,15-N-bis(4-tert-butylphenyl)-2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,15-N-bis(4-naphthalen-2-ylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine;2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine?

Accepted Answer

The IUPAC name of 9-N,15-N-bis(4-tert-butylphenyl)-2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,15-N-bis(4-naphthalen-2-ylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine;2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine (CID 160794918) is 9-N,15-N-bis(4-tert-butylphenyl)-2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,15-N-bis(4-naphthalen-2-ylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine;2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine.

Question 2

What is the SMILES notation for 9-N,15-N-bis(4-tert-butylphenyl)-2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,15-N-bis(4-naphthalen-2-ylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine;2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine?

Accepted Answer

The canonical SMILES for 9-N,15-N-bis(4-tert-butylphenyl)-2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,15-N-bis(4-naphthalen-2-ylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine;2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(-c6ccc7c(c6)C6(c8cc(-c9ccc(-c%10ccc%11c(c%10)C(C)(C)c%10cc(-c%12ccc%13c(c%12)C(CCCCCCCC)(CCCCCCCC)c%12ccccc%12-%13)ccc%10-%11)cc9)ccc8-7)c7cc(N(c8ccc(-c9ccc%10ccccc%10c9)cc8)c8ccc(C(C)(C)C)cc8)c8ccccc8c7-c7c6cc(N(c6ccc(-c8ccc9ccccc9c8)cc6)c6ccc(C(C)(C)C)cc6)c6c7oc7ccccc76)cc5)ccc3-4)cc21.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(-c6ccc7c(c6)C6(c8cc(-c9ccc(-c%10ccc%11c(c%10)C(C)(C)c%10cc(-c%12ccc%13c(c%12)C(CCCCCCCC)(CCCCCCCC)c%12ccccc%12-%13)ccc%10-%11)cc9)ccc8-7)c7cc(N(c8ccc(C)cc8)c8ccc(C)cc8)c8ccccc8c7-c7c6cc(N(c6ccc(C)cc6)c6ccc(C)cc6)c6c7oc7ccccc76)cc5)ccc3-4)cc21.

Question 3

What is the InChIKey of 9-N,15-N-bis(4-tert-butylphenyl)-2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,15-N-bis(4-naphthalen-2-ylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine;2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine?

Accepted Answer

The InChIKey is SCHVNACCJQTLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C187H178N2O.C163H158N2O/c1-15-19-23-27-31-47-107-185(108-48-32-28-24-20-16-2)162-60-44-41-55-149(162)155-103-85-141(117-168(155)185)139-83-101-153-151-99-79-135(113-164(151)183(11,12)166(153)115-139)125-63-67-127(68-64-125)137-81-105-157-158-106-82-138(128-69-65-126(66-70-128)136-80-100-152-154-102-84-140(116-167(154)184(13,14)165(152)114-136)142-86-104-156-150-56-42-45-61-163(150)186(169(156)118-142,109-49-33-29-25-21-17-3)110-50-34-30-26-22-18-4)120-171(158)187(170(157)119-137)172-121-174(188(147-95-87-143(88-96-147)181(5,6)7)145-91-75-129(76-92-145)133-73-71-123-51-35-37-53-131(123)111-133)159-57-39-40-58-160(159)177(172)179-173(187)122-175(178-161-59-43-46-62-176(161)190-180(178)179)189(148-97-89-144(90-98-148)182(8,9)10)146-93-77-130(78-94-146)134-74-72-124-52-36-38-54-132(124)112-134;1-13-17-21-25-29-41-93-161(94-42-30-26-22-18-14-2)140-50-38-35-45-127(140)133-89-75-121(101-146(133)161)119-73-87-131-129-85-69-115(97-142(129)159(9,10)144(131)99-119)111-61-65-113(66-62-111)117-71-91-135-136-92-72-118(114-67-63-112(64-68-114)116-70-86-130-132-88-74-120(100-145(132)160(11,12)143(130)98-116)122-76-90-134-128-46-36-39-51-141(128)162(147(134)102-122,95-43-31-27-23-19-15-3)96-44-32-28-24-20-16-4)104-149(136)163(148(135)103-117)150-105-152(164(123-77-53-107(5)54-78-123)124-79-55-108(6)56-80-124)137-47-33-34-48-138(137)155(150)157-151(163)106-153(156-139-49-37-40-52-154(139)166-158(156)157)165(125-81-57-109(7)58-82-125)126-83-59-110(8)60-84-126/h35-46,51-106,111-122H,15-34,47-50,107-110H2,1-14H3;33-40,45-92,97-106H,13-32,41-44,93-96H2,1-12H3.

Question 4

What are the key properties of 9-N,15-N-bis(4-tert-butylphenyl)-2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,15-N-bis(4-naphthalen-2-ylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine;2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine?

Accepted Answer

9-N,15-N-bis(4-tert-butylphenyl)-2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,15-N-bis(4-naphthalen-2-ylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine;2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine has a molecular weight of 4630.56 g/mol, XLogP of 101.81, 82 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 9-N,15-N-bis(4-tert-butylphenyl)-2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,15-N-bis(4-naphthalen-2-ylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine;2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine is sourced from PubChem (CID 160794918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	9-N,15-N-bis(4-tert-butylphenyl)-2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,15-N-bis(4-naphthalen-2-ylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine;2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine
PubChem CID	160794918
Molecular Formula	C350H336N4O2
Molecular Weight	4630.56 g/mol
Exact Mass	4626.63
IUPAC Name	9-N,15-N-bis(4-tert-butylphenyl)-2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,15-N-bis(4-naphthalen-2-ylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine;2',7'-bis[4-[7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine
SMILES	CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(-c6ccc7c(c6)C6(c8cc(-c9ccc(-c%10ccc%11c(c%10)C(C)(C)c%10cc(-c%12ccc%13c(c%12)C(CCCCCCCC)(CCCCCCCC)c%12ccccc%12-%13)ccc%10-%11)cc9)ccc8-7)c7cc(N(c8ccc(-c9ccc%10ccccc%10c9)cc8)c8ccc(C(C)(C)C)cc8)c8ccccc8c7-c7c6cc(N(c6ccc(-c8ccc9ccccc9c8)cc6)c6ccc(C(C)(C)C)cc6)c6c7oc7ccccc76)cc5)ccc3-4)cc21.CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(-c6ccc7c(c6)C6(c8cc(-c9ccc(-c%10ccc%11c(c%10)C(C)(C)c%10cc(-c%12ccc%13c(c%12)C(CCCCCCCC)(CCCCCCCC)c%12ccccc%12-%13)ccc%10-%11)cc9)ccc8-7)c7cc(N(c8ccc(C)cc8)c8ccc(C)cc8)c8ccccc8c7-c7c6cc(N(c6ccc(C)cc6)c6ccc(C)cc6)c6c7oc7ccccc76)cc5)ccc3-4)cc21
InChI	InChI=1S/C187H178N2O.C163H158N2O/c1-15-19-23-27-31-47-107-185(108-48-32-28-24-20-16-2)162-60-44-41-55-149(162)155-103-85-141(117-168(155)185)139-83-101-153-151-99-79-135(113-164(151)183(11,12)166(153)115-139)125-63-67-127(68-64-125)137-81-105-157-158-106-82-138(128-69-65-126(66-70-128)136-80-100-152-154-102-84-140(116-167(154)184(13,14)165(152)114-136)142-86-104-156-150-56-42-45-61-163(150)186(169(156)118-142,109-49-33-29-25-21-17-3)110-50-34-30-26-22-18-4)120-171(158)187(170(157)119-137)172-121-174(188(147-95-87-143(88-96-147)181(5,6)7)145-91-75-129(76-92-145)133-73-71-123-51-35-37-53-131(123)111-133)159-57-39-40-58-160(159)177(172)179-173(187)122-175(178-161-59-43-46-62-176(161)190-180(178)179)189(148-97-89-144(90-98-148)182(8,9)10)146-93-77-130(78-94-146)134-74-72-124-52-36-38-54-132(124)112-134;1-13-17-21-25-29-41-93-161(94-42-30-26-22-18-14-2)140-50-38-35-45-127(140)133-89-75-121(101-146(133)161)119-73-87-131-129-85-69-115(97-142(129)159(9,10)144(131)99-119)111-61-65-113(66-62-111)117-71-91-135-136-92-72-118(114-67-63-112(64-68-114)116-70-86-130-132-88-74-120(100-145(132)160(11,12)143(130)98-116)122-76-90-134-128-46-36-39-51-141(128)162(147(134)102-122,95-43-31-27-23-19-15-3)96-44-32-28-24-20-16-4)104-149(136)163(148(135)103-117)150-105-152(164(123-77-53-107(5)54-78-123)124-79-55-108(6)56-80-124)137-47-33-34-48-138(137)155(150)157-151(163)106-153(156-139-49-37-40-52-154(139)166-158(156)157)165(125-81-57-109(7)58-82-125)126-83-59-110(8)60-84-126/h35-46,51-106,111-122H,15-34,47-50,107-110H2,1-14H3;33-40,45-92,97-106H,13-32,41-44,93-96H2,1-12H3
InChIKey	SCHVNACCJQTLRD-UHFFFAOYSA-N
XLogP	101.81
TPSA	39.24 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	82
Heavy Atoms	356
Complexity	—

Rule	Value
MW ≤ 500	4630.56
LogP ≤ 5	101.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions