Question 1

What is the IUPAC name of 7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-methylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-methylbenzo[c]fluorene-5,9-diamine;7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-phenylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-phenylbenzo[c]fluorene-5,9-diamine;7-tert-butyl-7-[7-tert-butyl-5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)benzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)benzo[c]fluorene-5,9-diamine?

Accepted Answer

The IUPAC name of 7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-methylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-methylbenzo[c]fluorene-5,9-diamine;7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-phenylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-phenylbenzo[c]fluorene-5,9-diamine;7-tert-butyl-7-[7-tert-butyl-5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)benzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)benzo[c]fluorene-5,9-diamine (CID 159890340) is 7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-methylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-methylbenzo[c]fluorene-5,9-diamine;7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-phenylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-phenylbenzo[c]fluorene-5,9-diamine;7-tert-butyl-7-[7-tert-butyl-5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)benzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)benzo[c]fluorene-5,9-diamine.

Question 2

What is the SMILES notation for 7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-methylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-methylbenzo[c]fluorene-5,9-diamine;7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-phenylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-phenylbenzo[c]fluorene-5,9-diamine;7-tert-butyl-7-[7-tert-butyl-5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)benzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)benzo[c]fluorene-5,9-diamine?

Accepted Answer

The canonical SMILES for 7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-methylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-methylbenzo[c]fluorene-5,9-diamine;7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-phenylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-phenylbenzo[c]fluorene-5,9-diamine;7-tert-butyl-7-[7-tert-butyl-5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)benzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)benzo[c]fluorene-5,9-diamine is COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)C(C(C)(C)C)(C2(C(C)(C)C)c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4-c4c2cc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc42)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)c4ccccc4c2-3)cc1.COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)C(C)(C2(C)c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4-c4c2cc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc42)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)c4ccccc4c2-3)cc1.COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)C(c2ccccc2)(C2(c4ccccc4)c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4-c4c2cc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc42)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)c4ccccc4c2-3)cc1.

Question 3

What is the InChIKey of 7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-methylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-methylbenzo[c]fluorene-5,9-diamine;7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-phenylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-phenylbenzo[c]fluorene-5,9-diamine;7-tert-butyl-7-[7-tert-butyl-5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)benzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)benzo[c]fluorene-5,9-diamine?

Accepted Answer

The InChIKey is NURBUUPITGPONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H82N4O8.C98H90N4O8.C92H78N4O8/c1-107-79-45-27-69(28-46-79)103(70-29-47-80(108-2)48-30-70)77-43-61-91-93(63-77)101(67-19-11-9-12-20-67,95-65-97(87-23-15-17-25-89(87)99(91)95)105(73-35-53-83(111-5)54-36-73)74-37-55-84(112-6)56-38-74)102(68-21-13-10-14-22-68)94-64-78(104(71-31-49-81(109-3)50-32-71)72-33-51-82(110-4)52-34-72)44-62-92(94)100-90-26-18-16-24-88(90)98(66-96(100)102)106(75-39-57-85(113-7)58-40-75)76-41-59-86(114-8)60-42-76;1-95(2,3)97(87-59-71(99(63-23-41-73(103-7)42-24-63)64-25-43-74(104-8)44-26-64)39-57-85(87)93-83-21-17-15-19-81(83)91(61-89(93)97)101(67-31-49-77(107-11)50-32-67)68-33-51-78(108-12)52-34-68)98(96(4,5)6)88-60-72(100(65-27-45-75(105-9)46-28-65)66-29-47-76(106-10)48-30-66)40-58-86(88)94-84-22-18-16-20-82(84)92(62-90(94)98)102(69-35-53-79(109-13)54-36-69)70-37-55-80(110-14)56-38-70;1-91(83-55-67(93(59-19-37-69(97-3)38-20-59)60-21-39-70(98-4)40-22-60)35-53-81(83)89-79-17-13-11-15-77(79)87(57-85(89)91)95(63-27-45-73(101-7)46-28-63)64-29-47-74(102-8)48-30-64)92(2)84-56-68(94(61-23-41-71(99-5)42-24-61)62-25-43-72(100-6)44-26-62)36-54-82(84)90-80-18-14-12-16-78(80)88(58-86(90)92)96(65-31-49-75(103-9)50-32-65)66-33-51-76(104-10)52-34-66/h9-66H,1-8H3;15-62H,1-14H3;11-58H,1-10H3.

Question 4

What are the key properties of 7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-methylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-methylbenzo[c]fluorene-5,9-diamine;7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-phenylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-phenylbenzo[c]fluorene-5,9-diamine;7-tert-butyl-7-[7-tert-butyl-5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)benzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)benzo[c]fluorene-5,9-diamine?

Accepted Answer

7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-methylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-methylbenzo[c]fluorene-5,9-diamine;7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-phenylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-phenylbenzo[c]fluorene-5,9-diamine;7-tert-butyl-7-[7-tert-butyl-5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)benzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)benzo[c]fluorene-5,9-diamine has a molecular weight of 4311.27 g/mol, XLogP of 73.75, 65 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-methylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-methylbenzo[c]fluorene-5,9-diamine;7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-phenylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-phenylbenzo[c]fluorene-5,9-diamine;7-tert-butyl-7-[7-tert-butyl-5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)benzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)benzo[c]fluorene-5,9-diamine is sourced from PubChem (CID 159890340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-methylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-methylbenzo[c]fluorene-5,9-diamine;7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-phenylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-phenylbenzo[c]fluorene-5,9-diamine;7-tert-butyl-7-[7-tert-butyl-5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)benzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)benzo[c]fluorene-5,9-diamine
PubChem CID	159890340
Molecular Formula	C292H250N12O24
Molecular Weight	4311.27 g/mol
Exact Mass	4307.87
IUPAC Name	7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-methylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-methylbenzo[c]fluorene-5,9-diamine;7-[5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)-7-phenylbenzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)-7-phenylbenzo[c]fluorene-5,9-diamine;7-tert-butyl-7-[7-tert-butyl-5,9-bis(4-methoxy-N-(4-methoxyphenyl)anilino)benzo[c]fluoren-7-yl]-5-N,5-N,9-N,9-N-tetrakis(4-methoxyphenyl)benzo[c]fluorene-5,9-diamine
SMILES	COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)C(C(C)(C)C)(C2(C(C)(C)C)c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4-c4c2cc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc42)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)c4ccccc4c2-3)cc1.COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)C(C)(C2(C)c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4-c4c2cc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc42)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)c4ccccc4c2-3)cc1.COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)C(c2ccccc2)(C2(c4ccccc4)c4cc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)ccc4-c4c2cc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc42)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)c4ccccc4c2-3)cc1
InChI	InChI=1S/C102H82N4O8.C98H90N4O8.C92H78N4O8/c1-107-79-45-27-69(28-46-79)103(70-29-47-80(108-2)48-30-70)77-43-61-91-93(63-77)101(67-19-11-9-12-20-67,95-65-97(87-23-15-17-25-89(87)99(91)95)105(73-35-53-83(111-5)54-36-73)74-37-55-84(112-6)56-38-74)102(68-21-13-10-14-22-68)94-64-78(104(71-31-49-81(109-3)50-32-71)72-33-51-82(110-4)52-34-72)44-62-92(94)100-90-26-18-16-24-88(90)98(66-96(100)102)106(75-39-57-85(113-7)58-40-75)76-41-59-86(114-8)60-42-76;1-95(2,3)97(87-59-71(99(63-23-41-73(103-7)42-24-63)64-25-43-74(104-8)44-26-64)39-57-85(87)93-83-21-17-15-19-81(83)91(61-89(93)97)101(67-31-49-77(107-11)50-32-67)68-33-51-78(108-12)52-34-68)98(96(4,5)6)88-60-72(100(65-27-45-75(105-9)46-28-65)66-29-47-76(106-10)48-30-66)40-58-86(88)94-84-22-18-16-20-82(84)92(62-90(94)98)102(69-35-53-79(109-13)54-36-69)70-37-55-80(110-14)56-38-70;1-91(83-55-67(93(59-19-37-69(97-3)38-20-59)60-21-39-70(98-4)40-22-60)35-53-81(83)89-79-17-13-11-15-77(79)87(57-85(89)91)95(63-27-45-73(101-7)46-28-63)64-29-47-74(102-8)48-30-64)92(2)84-56-68(94(61-23-41-71(99-5)42-24-61)62-25-43-72(100-6)44-26-62)36-54-82(84)90-80-18-14-12-16-78(80)88(58-86(90)92)96(65-31-49-75(103-9)50-32-65)66-33-51-76(104-10)52-34-66/h9-66H,1-8H3;15-62H,1-14H3;11-58H,1-10H3
InChIKey	NURBUUPITGPONA-UHFFFAOYSA-N
XLogP	73.75
TPSA	260.40 Å²
H-Bond Donors
H-Bond Acceptors	36
Rotatable Bonds	65
Heavy Atoms	328
Complexity	—

Rule	Value
MW ≤ 500	4311.27
LogP ≤ 5	73.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Molecular Properties

Lipinski Rule of Five

Related Compounds

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