N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline

C102H102N6O6 — CID 131970444

IUPACN,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline
SMILESCCCCCCn1c2ccc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc2c2c1c1c3cc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)ccc3n(CCCCCC)c1c1c3cc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)ccc3n(CCCCCC)c21
InChIInChI=1S/C102H102N6O6/c1-10-13-16-19-64-103-94-61-28-73(70-22-31-76(32-23-70)106(79-37-49-85(109-4)50-38-79)80-39-51-86(110-5)52-40-80)67-91(94)97-100(103)98-92-68-74(71-24-33-77(34-25-71)107(81-41-53-87(111-6)54-42-81)82-43-55-88(112-7)56-44-82)29-62-95(92)104(65-20-17-14-11-2)102(98)99-93-69-75(30-63-96(93)105(101(97)99)66-21-18-15-12-3)72-26-35-78(36-27-72)108(83-45-57-89(113-8)58-46-83)84-47-59-90(114-9)60-48-84/h22-63,67-69H,10-21,64-66H2,1-9H3
InChIKeyVXFGNOAAXSVEDL-UHFFFAOYSA-N
MW1507.97 g/mol
LogP28.21
Rot. Bonds33

About N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline

N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline (PubChem CID 131970444) has the molecular formula C102H102N6O6 and a molecular weight of 1507.97 g/mol. Its IUPAC name is N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline.

Molecular Properties

Compound NameN,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline
PubChem CID131970444
Molecular FormulaC102H102N6O6
Molecular Weight1507.97 g/mol
Exact Mass1506.79
IUPAC NameN,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline
SMILESCCCCCCn1c2ccc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc2c2c1c1c3cc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)ccc3n(CCCCCC)c1c1c3cc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)ccc3n(CCCCCC)c21
InChIInChI=1S/C102H102N6O6/c1-10-13-16-19-64-103-94-61-28-73(70-22-31-76(32-23-70)106(79-37-49-85(109-4)50-38-79)80-39-51-86(110-5)52-40-80)67-91(94)97-100(103)98-92-68-74(71-24-33-77(34-25-71)107(81-41-53-87(111-6)54-42-81)82-43-55-88(112-7)56-44-82)29-62-95(92)104(65-20-17-14-11-2)102(98)99-93-69-75(30-63-96(93)105(101(97)99)66-21-18-15-12-3)72-26-35-78(36-27-72)108(83-45-57-89(113-8)58-46-83)84-47-59-90(114-9)60-48-84/h22-63,67-69H,10-21,64-66H2,1-9H3
InChIKeyVXFGNOAAXSVEDL-UHFFFAOYSA-N
XLogP28.21
TPSA79.89 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001507.97
LogP ≤ 528.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline with MolForge

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Related Compounds

4-[9-dodecyl-6,8-bis[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline
CID 102495876
9-decyl-2,3,6,7-tetrakis(4-methoxyphenyl)carbazole
CID 122366143
4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde
CID 143088809
9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazole-3-carbaldehyde
CID 156767863
4-[9-butyl-7-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline;rubidium(1+)
CID 171729783
9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine
CID 142740904
5,12-dibutyl-2,9-bis(6-methoxynaphthalen-2-yl)quinolino[2,3-b]acridine-7,14-dione
CID 138622675
5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
CID 102491581
32-hexyl-9,14,19,24-tetramethyl-32-azaoctacyclo[25.3.1.12,6.13,30.17,11.112,16.117,21.122,26]heptatriaconta-1(30),2,4,6(37),7(36),8,10,12(35),13,15,17,19,21(34),22,24,26(33),27(31),28-octadecaene
CID 51040792
2-[1-butyl-5-(4-methoxyphenyl)indol-3-yl]oxyacetic acid
CID 25008196
1-hexyl-5-methoxy-2-(4-phenylphenyl)benzimidazole
CID 134083855
9-butyl-3-methoxycarbazole
CID 132503458

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline?
The IUPAC name of N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline (CID 131970444) is N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline.
What is the SMILES notation for N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline?
The canonical SMILES for N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline is CCCCCCn1c2ccc(-c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc2c2c1c1c3cc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)ccc3n(CCCCCC)c1c1c3cc(-c4ccc(N(c5ccc(OC)cc5)c5ccc(OC)cc5)cc4)ccc3n(CCCCCC)c21.
What is the InChIKey of N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline?
The InChIKey is VXFGNOAAXSVEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H102N6O6/c1-10-13-16-19-64-103-94-61-28-73(70-22-31-76(32-23-70)106(79-37-49-85(109-4)50-38-79)80-39-51-86(110-5)52-40-80)67-91(94)97-100(103)98-92-68-74(71-24-33-77(34-25-71)107(81-41-53-87(111-6)54-42-81)82-43-55-88(112-7)56-44-82)29-62-95(92)104(65-20-17-14-11-2)102(98)99-93-69-75(30-63-96(93)105(101(97)99)66-21-18-15-12-3)72-26-35-78(36-27-72)108(83-45-57-89(113-8)58-46-83)84-47-59-90(114-9)60-48-84/h22-63,67-69H,10-21,64-66H2,1-9H3.
What are the key properties of N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline?
N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline has a molecular weight of 1507.97 g/mol, XLogP of 28.21, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline is sourced from PubChem (CID 131970444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).