1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine

C86H82N4 — CID 174199912

IUPAC1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
SMILESCCCc1cc(N(c2ccc3c4ccccc4n(-c4ccc(C(C)(C)C)cc4)c3c2)C2CCCc3ccccc32)c2ccc3c(CCC)cc(N(c4ccc5c6ccccc6n(-c6ccc(C(C)(C)C)cc6)c5c4)C4CCCc5ccccc54)c4ccc1c2c34
InChIInChI=1S/C86H82N4/c1-9-21-57-51-79(89(75-33-19-25-55-23-11-13-27-65(55)75)63-43-45-71-69-29-15-17-31-77(69)87(81(71)53-63)61-39-35-59(36-40-61)85(3,4)5)73-50-48-68-58(22-10-2)52-80(74-49-47-67(57)83(73)84(68)74)90(76-34-20-26-56-24-12-14-28-66(56)76)64-44-46-72-70-30-16-18-32-78(70)88(82(72)54-64)62-41-37-60(38-42-62)86(6,7)8/h11-18,23-24,27-32,35-54,75-76H,9-10,19-22,25-26,33-34H2,1-8H3
InChIKeyLDXDXCNRGBZURS-UHFFFAOYSA-N
MW1171.63 g/mol
LogP23.71
Rot. Bonds12

About 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine

1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (PubChem CID 174199912) has the molecular formula C86H82N4 and a molecular weight of 1171.63 g/mol. Its IUPAC name is 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
PubChem CID174199912
Molecular FormulaC86H82N4
Molecular Weight1171.63 g/mol
Exact Mass1170.65
IUPAC Name1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine
SMILESCCCc1cc(N(c2ccc3c4ccccc4n(-c4ccc(C(C)(C)C)cc4)c3c2)C2CCCc3ccccc32)c2ccc3c(CCC)cc(N(c4ccc5c6ccccc6n(-c6ccc(C(C)(C)C)cc6)c5c4)C4CCCc5ccccc54)c4ccc1c2c34
InChIInChI=1S/C86H82N4/c1-9-21-57-51-79(89(75-33-19-25-55-23-11-13-27-65(55)75)63-43-45-71-69-29-15-17-31-77(69)87(81(71)53-63)61-39-35-59(36-40-61)85(3,4)5)73-50-48-68-58(22-10-2)52-80(74-49-47-67(57)83(73)84(68)74)90(76-34-20-26-56-24-12-14-28-66(56)76)64-44-46-72-70-30-16-18-32-78(70)88(82(72)54-64)62-41-37-60(38-42-62)86(6,7)8/h11-18,23-24,27-32,35-54,75-76H,9-10,19-22,25-26,33-34H2,1-8H3
InChIKeyLDXDXCNRGBZURS-UHFFFAOYSA-N
XLogP23.71
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.63
LogP ≤ 523.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine (CID 174199912) is 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is CCCc1cc(N(c2ccc3c4ccccc4n(-c4ccc(C(C)(C)C)cc4)c3c2)C2CCCc3ccccc32)c2ccc3c(CCC)cc(N(c4ccc5c6ccccc6n(-c6ccc(C(C)(C)C)cc6)c5c4)C4CCCc5ccccc54)c4ccc1c2c34.
What is the InChIKey of 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?
The InChIKey is LDXDXCNRGBZURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H82N4/c1-9-21-57-51-79(89(75-33-19-25-55-23-11-13-27-65(55)75)63-43-45-71-69-29-15-17-31-77(69)87(81(71)53-63)61-39-35-59(36-40-61)85(3,4)5)73-50-48-68-58(22-10-2)52-80(74-49-47-67(57)83(73)84(68)74)90(76-34-20-26-56-24-12-14-28-66(56)76)64-44-46-72-70-30-16-18-32-78(70)88(82(72)54-64)62-41-37-60(38-42-62)86(6,7)8/h11-18,23-24,27-32,35-54,75-76H,9-10,19-22,25-26,33-34H2,1-8H3.
What are the key properties of 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine?
1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine has a molecular weight of 1171.63 g/mol, XLogP of 23.71, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis[9-(4-tert-butylphenyl)carbazol-2-yl]-3,8-dipropyl-1-N,6-N-bis(1,2,3,4-tetrahydronaphthalen-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 174199912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).