5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine

C77H70ClN3O5 — CID 170365890

IUPAC5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4cc(-c5cc6ccccc6o5)ccc4c3)cc(N(c3ccc4c(c3)OCCCO4)c3ccc4c(c3)OCCCO4)c2Cl)cc1
InChIInChI=1S/C77H70ClN3O5/c1-75(2,3)53-22-27-55(28-23-53)80(56-29-24-54(25-30-56)76(4,5)6)66-45-61(46-67(74(66)78)81(59-32-35-69-72(47-59)84-39-13-37-82-69)60-33-36-70-73(48-60)85-40-14-38-83-70)79(58-31-34-63-62-16-10-11-17-64(62)77(7,8)65(63)44-58)57-26-21-49-41-52(20-19-50(49)42-57)71-43-51-15-9-12-18-68(51)86-71/h9-12,15-36,41-48H,13-14,37-40H2,1-8H3
InChIKeyYNUXLEKBQQYEAI-UHFFFAOYSA-N
MW1152.88 g/mol
LogP21.54
Rot. Bonds10

About 5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine

5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine (PubChem CID 170365890) has the molecular formula C77H70ClN3O5 and a molecular weight of 1152.88 g/mol. Its IUPAC name is 5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine.

Molecular Properties

Compound Name5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine
PubChem CID170365890
Molecular FormulaC77H70ClN3O5
Molecular Weight1152.88 g/mol
Exact Mass1151.50
IUPAC Name5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4cc(-c5cc6ccccc6o5)ccc4c3)cc(N(c3ccc4c(c3)OCCCO4)c3ccc4c(c3)OCCCO4)c2Cl)cc1
InChIInChI=1S/C77H70ClN3O5/c1-75(2,3)53-22-27-55(28-23-53)80(56-29-24-54(25-30-56)76(4,5)6)66-45-61(46-67(74(66)78)81(59-32-35-69-72(47-59)84-39-13-37-82-69)60-33-36-70-73(48-60)85-40-14-38-83-70)79(58-31-34-63-62-16-10-11-17-64(62)77(7,8)65(63)44-58)57-26-21-49-41-52(20-19-50(49)42-57)71-43-51-15-9-12-18-68(51)86-71/h9-12,15-36,41-48H,13-14,37-40H2,1-8H3
InChIKeyYNUXLEKBQQYEAI-UHFFFAOYSA-N
XLogP21.54
TPSA59.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.88
LogP ≤ 521.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine with MolForge

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Related Compounds

N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-13,19-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(9,9-dimethylfluoren-2-yl)-5,9,23,27-tetraoxa-13,19-diaza-1-boraheptacyclo[16.12.1.02,12.04,10.014,31.020,30.022,28]hentriaconta-2,4(10),11,14,16,18(31),20,22(28),29-nonaen-16-amine
CID 171403635
N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-21-(4-tert-butylphenyl)-18-[3-(4-tert-butylphenyl)phenyl]-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(9,9-dimethylfluoren-2-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine
CID 171403589
6-(1-benzofuran-2-yl)-N-(4-tert-butylphenyl)-N-(4-methylphenyl)naphthalen-2-amine
CID 171422549
3-N,3-N-bis[3-(1-benzofuran-2-yl)phenyl]-5-tert-butyl-1-N,1-N-bis(4-tert-butylphenyl)-2-chlorobenzene-1,3-diamine
CID 171429946
N-[3-(1-benzofuran-2-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 122487904
3-N-[3-(1-benzofuran-2-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methyl-3-N-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diamine
CID 171422667
N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-22-tert-butyl-18-(4-tert-butylphenyl)-12-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(7,7-dimethylbenzo[c]fluoren-5-yl)-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-15-amine
CID 171403547
2-[22-(4-tert-butylphenyl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1-benzofuran
CID 59413412
N-[4-[4-[(9,9-dimethylfluoren-2-yl)-naphthalen-2-ylamino]phenyl]phenyl]-9,9-dimethyl-N-naphthalen-2-ylfluoren-2-amine
CID 58982933
2-N,8-N-bis(4-tert-butylphenyl)-11,11-dimethyl-2-N,8-N-bis(4-phenylphenyl)benzo[b]fluorene-2,8-diamine
CID 122416670
19-[3-(1-benzofuran-2-yl)-5-(9,9-dimethylfluoren-2-yl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-16-methyl-N,N-diphenyl-5,9-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.04,10.018,26.020,25]hexacosa-2,4(10),11,14,16,18(26),20(25),21,23-nonaen-22-amine
CID 171049399
9-N,23-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-23-N-(9,9-dimethylfluoren-2-yl)-9-N-(9,9-dimethylfluoren-3-yl)-14,28-diphenyl-14,28-diazaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
CID 163713096

Frequently Asked Questions

What is the IUPAC name of 5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine?
The IUPAC name of 5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine (CID 170365890) is 5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine.
What is the SMILES notation for 5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine?
The canonical SMILES for 5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4cc(-c5cc6ccccc6o5)ccc4c3)cc(N(c3ccc4c(c3)OCCCO4)c3ccc4c(c3)OCCCO4)c2Cl)cc1.
What is the InChIKey of 5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine?
The InChIKey is YNUXLEKBQQYEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H70ClN3O5/c1-75(2,3)53-22-27-55(28-23-53)80(56-29-24-54(25-30-56)76(4,5)6)66-45-61(46-67(74(66)78)81(59-32-35-69-72(47-59)84-39-13-37-82-69)60-33-36-70-73(48-60)85-40-14-38-83-70)79(58-31-34-63-62-16-10-11-17-64(62)77(7,8)65(63)44-58)57-26-21-49-41-52(20-19-50(49)42-57)71-43-51-15-9-12-18-68(51)86-71/h9-12,15-36,41-48H,13-14,37-40H2,1-8H3.
What are the key properties of 5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine?
5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine has a molecular weight of 1152.88 g/mol, XLogP of 21.54, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[6-(1-benzofuran-2-yl)naphthalen-2-yl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-3-N,3-N-bis(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-N-(9,9-dimethylfluoren-2-yl)benzene-1,3,5-triamine is sourced from PubChem (CID 170365890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).