2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene

C50H34N2 — CID 170651841

IUPAC2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene
SMILESc1ccc(-c2ccc(-n3c4cccc(c4)c4cccc(c4)n(-c4ccc(-c5ccccc5)cc4)c4ccc5ccc6ccc3cc6c5c4)cc2)cc1
InChIInChI=1S/C50H34N2/c1-3-9-35(10-4-1)37-19-25-43(26-20-37)51-45-15-7-13-41(31-45)42-14-8-16-46(32-42)52(44-27-21-38(22-28-44)36-11-5-2-6-12-36)48-30-24-40-18-17-39-23-29-47(51)33-49(39)50(40)34-48/h1-34H
InChIKeyURZJFWBPMLLGJW-UHFFFAOYSA-N
MW662.84 g/mol
LogP13.49
Rot. Bonds4

About 2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene

2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene (PubChem CID 170651841) has the molecular formula C50H34N2 and a molecular weight of 662.84 g/mol. Its IUPAC name is 2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene.

Molecular Properties

Compound Name2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene
PubChem CID170651841
Molecular FormulaC50H34N2
Molecular Weight662.84 g/mol
Exact Mass662.27
IUPAC Name2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene
SMILESc1ccc(-c2ccc(-n3c4cccc(c4)c4cccc(c4)n(-c4ccc(-c5ccccc5)cc4)c4ccc5ccc6ccc3cc6c5c4)cc2)cc1
InChIInChI=1S/C50H34N2/c1-3-9-35(10-4-1)37-19-25-43(26-20-37)51-45-15-7-13-41(31-45)42-14-8-16-46(32-42)52(44-27-21-38(22-28-44)36-11-5-2-6-12-36)48-30-24-40-18-17-39-23-29-47(51)33-49(39)50(40)34-48/h1-34H
InChIKeyURZJFWBPMLLGJW-UHFFFAOYSA-N
XLogP13.49
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene with MolForge

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Related Compounds

2-phenyl-13-(5,6,7,8-tetradeuterio-9-phenylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene
CID 170652129
7-naphthalen-2-yl-18-(9-naphthalen-1-ylcarbazol-3-yl)-24-phenyl-7,18,24-triazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
CID 170651831
2-naphthalen-2-yl-13-(9-naphthalen-1-ylcarbazol-1-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene
CID 170651943
2-(9-naphthalen-1-ylcarbazol-2-yl)-13-(9-naphthalen-1-ylcarbazol-3-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene
CID 170651807
2-(9-naphthalen-1-ylcarbazol-1-yl)-13-(9-naphthalen-1-ylcarbazol-3-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene
CID 170652031
2-(9-naphthalen-1-ylcarbazol-1-yl)-13-(9-naphthalen-1-ylcarbazol-2-yl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene
CID 170651999
9-[4-(6-phenylnaphthalen-2-yl)phenyl]carbazole
CID 58971457
7-phenyl-18-(9-phenylcarbazol-3-yl)-24-thia-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
CID 170651912
9-(4-naphthalen-1-ylphenyl)-3-(4-naphthalen-2-ylphenyl)-6-phenylcarbazole
CID 177074708
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192
6,12,21,27-tetranaphthalen-1-yl-6,12,21,27-tetrazaheptacyclo[26.2.2.22,5.213,16.217,20.17,11.122,26]tetraconta-1(31),2(40),3,5(39),7(38),8,10,13,15,17(35),18,20(34),22,24,26(33),28(32),29,36-octadecaene
CID 20740992
7-(9-naphthalen-1-ylcarbazol-2-yl)-18-(9-phenylcarbazol-2-yl)-24-oxa-7,18-diazahexacyclo[17.3.1.12,6.13,22.18,12.113,17]heptacosa-1(22),2,4,6(27),8,10,12(26),13(25),14,16,19(23),20-dodecaene
CID 170651937

Frequently Asked Questions

What is the IUPAC name of 2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene?
The IUPAC name of 2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene (CID 170651841) is 2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene.
What is the SMILES notation for 2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene?
The canonical SMILES for 2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene is c1ccc(-c2ccc(-n3c4cccc(c4)c4cccc(c4)n(-c4ccc(-c5ccccc5)cc4)c4ccc5ccc6ccc3cc6c5c4)cc2)cc1.
What is the InChIKey of 2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene?
The InChIKey is URZJFWBPMLLGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2/c1-3-9-35(10-4-1)37-19-25-43(26-20-37)51-45-15-7-13-41(31-45)42-14-8-16-46(32-42)52(44-27-21-38(22-28-44)36-11-5-2-6-12-36)48-30-24-40-18-17-39-23-29-47(51)33-49(39)50(40)34-48/h1-34H.
What are the key properties of 2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene?
2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene has a molecular weight of 662.84 g/mol, XLogP of 13.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-bis(4-phenylphenyl)-2,13-diazahexacyclo[12.8.4.13,7.18,12.017,25.020,24]octacosa-1(23),3,5,7(28),8(27),9,11,14(26),15,17(25),18,20(24),21-tridecaene is sourced from PubChem (CID 170651841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).