4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine

C127H127N5 — CID 89274063

IUPAC4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2c1cc(-c1ccc(-c3nc(-c4ccc(CCCC)cc4)nc(-c4ccc(-c5ccc6c(c5)C(c5ccc7c(c5)CC7)(c5ccc7c(c5)CC7)c5cc(-c7ccc(N(c8ccc(CCCC)cc8)c8ccc(N(c9ccc(C)cc9)c9ccc(CCCC)cc9)cc8)cc7)ccc5-6)cc4)n3)cc1)c1ccccc21
InChIInChI=1S/C127H127N5/c1-8-13-18-20-22-26-79-126(80-27-23-21-19-14-9-2)118-81-88(7)35-76-116(118)122-115-32-25-24-31-112(115)117(86-121(122)126)96-48-52-99(53-49-96)125-129-123(97-42-36-89(37-43-97)28-15-10-3)128-124(130-125)98-50-44-92(45-51-98)102-60-77-113-114-78-61-103(85-120(114)127(119(113)84-102,104-62-56-93-46-54-100(93)82-104)105-63-57-94-47-55-101(94)83-105)95-58-70-109(71-59-95)132(108-68-40-91(41-69-108)30-17-12-5)111-74-72-110(73-75-111)131(106-64-33-87(6)34-65-106)107-66-38-90(39-67-107)29-16-11-4/h24-25,31-45,48-53,56-78,81-86H,8-23,26-30,46-47,54-55,79-80H2,1-7H3
InChIKeyKXLAPQSFXOPJBK-UHFFFAOYSA-N
MW1723.45 g/mol
LogP34.94
Rot. Bonds37

About 4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine

4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine (PubChem CID 89274063) has the molecular formula C127H127N5 and a molecular weight of 1723.45 g/mol. Its IUPAC name is 4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine
PubChem CID89274063
Molecular FormulaC127H127N5
Molecular Weight1723.45 g/mol
Exact Mass1722.01
IUPAC Name4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2c1cc(-c1ccc(-c3nc(-c4ccc(CCCC)cc4)nc(-c4ccc(-c5ccc6c(c5)C(c5ccc7c(c5)CC7)(c5ccc7c(c5)CC7)c5cc(-c7ccc(N(c8ccc(CCCC)cc8)c8ccc(N(c9ccc(C)cc9)c9ccc(CCCC)cc9)cc8)cc7)ccc5-6)cc4)n3)cc1)c1ccccc21
InChIInChI=1S/C127H127N5/c1-8-13-18-20-22-26-79-126(80-27-23-21-19-14-9-2)118-81-88(7)35-76-116(118)122-115-32-25-24-31-112(115)117(86-121(122)126)96-48-52-99(53-49-96)125-129-123(97-42-36-89(37-43-97)28-15-10-3)128-124(130-125)98-50-44-92(45-51-98)102-60-77-113-114-78-61-103(85-120(114)127(119(113)84-102,104-62-56-93-46-54-100(93)82-104)105-63-57-94-47-55-101(94)83-105)95-58-70-109(71-59-95)132(108-68-40-91(41-69-108)30-17-12-5)111-74-72-110(73-75-111)131(106-64-33-87(6)34-65-106)107-66-38-90(39-67-107)29-16-11-4/h24-25,31-45,48-53,56-78,81-86H,8-23,26-30,46-47,54-55,79-80H2,1-7H3
InChIKeyKXLAPQSFXOPJBK-UHFFFAOYSA-N
XLogP34.94
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001723.45
LogP ≤ 534.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine (CID 89274063) is 4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2c1cc(-c1ccc(-c3nc(-c4ccc(CCCC)cc4)nc(-c4ccc(-c5ccc6c(c5)C(c5ccc7c(c5)CC7)(c5ccc7c(c5)CC7)c5cc(-c7ccc(N(c8ccc(CCCC)cc8)c8ccc(N(c9ccc(C)cc9)c9ccc(CCCC)cc9)cc8)cc7)ccc5-6)cc4)n3)cc1)c1ccccc21.
What is the InChIKey of 4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine?
The InChIKey is KXLAPQSFXOPJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C127H127N5/c1-8-13-18-20-22-26-79-126(80-27-23-21-19-14-9-2)118-81-88(7)35-76-116(118)122-115-32-25-24-31-112(115)117(86-121(122)126)96-48-52-99(53-49-96)125-129-123(97-42-36-89(37-43-97)28-15-10-3)128-124(130-125)98-50-44-92(45-51-98)102-60-77-113-114-78-61-103(85-120(114)127(119(113)84-102,104-62-56-93-46-54-100(93)82-104)105-63-57-94-47-55-101(94)83-105)95-58-70-109(71-59-95)132(108-68-40-91(41-69-108)30-17-12-5)111-74-72-110(73-75-111)131(106-64-33-87(6)34-65-106)107-66-38-90(39-67-107)29-16-11-4/h24-25,31-45,48-53,56-78,81-86H,8-23,26-30,46-47,54-55,79-80H2,1-7H3.
What are the key properties of 4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine?
4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine has a molecular weight of 1723.45 g/mol, XLogP of 34.94, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-[4-[4-(4-butylphenyl)-6-[4-(9-methyl-7,7-dioctylbenzo[c]fluoren-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]phenyl]-1-N,4-N-bis(4-butylphenyl)-1-N-(4-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 89274063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).