1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine

C52H41N5 — CID 163984187

IUPAC1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine
SMILESC/C=C\c1c(/C=C\C)c(N)n(-c2ccc(-c3ccc(-n4c5ccccc5c5nc6c(cc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)cc2)c1N
InChIInChI=1S/C52H41N5/c1-3-15-40-41(16-4-2)51(54)57(50(40)53)39-31-27-35(28-32-39)34-25-29-38(30-26-34)56-46-24-14-12-22-43(46)49-47(56)33-45-48(55-49)42-21-11-13-23-44(42)52(45,36-17-7-5-8-18-36)37-19-9-6-10-20-37/h3-33H,53-54H2,1-2H3/b15-3-,16-4-
InChIKeyTUVUVMPTQBBDFJ-DLXFVVKBSA-N
MW735.93 g/mol
LogP12.23
Rot. Bonds7

About 1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine

1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine (PubChem CID 163984187) has the molecular formula C52H41N5 and a molecular weight of 735.93 g/mol. Its IUPAC name is 1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine.

Molecular Properties

Compound Name1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine
PubChem CID163984187
Molecular FormulaC52H41N5
Molecular Weight735.93 g/mol
Exact Mass735.34
IUPAC Name1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine
SMILESC/C=C\c1c(/C=C\C)c(N)n(-c2ccc(-c3ccc(-n4c5ccccc5c5nc6c(cc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)cc2)c1N
InChIInChI=1S/C52H41N5/c1-3-15-40-41(16-4-2)51(54)57(50(40)53)39-31-27-35(28-32-39)34-25-29-38(30-26-34)56-46-24-14-12-22-43(46)49-47(56)33-45-48(55-49)42-21-11-13-23-44(42)52(45,36-17-7-5-8-18-36)37-19-9-6-10-20-37/h3-33H,53-54H2,1-2H3/b15-3-,16-4-
InChIKeyTUVUVMPTQBBDFJ-DLXFVVKBSA-N
XLogP12.23
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.93
LogP ≤ 512.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine with MolForge

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Related Compounds

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9-[4-[4-[4-[4-[3-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]phenyl]phenyl]phenyl]-3-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 134354328
15-(4-naphthalen-2-ylphenyl)-11,11,25-triphenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaene
CID 89492473
22-[4-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474810
5,5-diphenyl-4-(9-phenylcarbazol-3-yl)-2-(4-pyridin-4-ylphenyl)indeno[1,2-d]pyrimidine
CID 118100123
20,20-diphenyl-10-[4-(9-phenylcarbazol-3-yl)phenyl]-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
CID 71037087
3,4-bis[(Z)-prop-1-enyl]-1-[4-(4-spiro[1,9a-dihydrofluorene-9,10'-6,14-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene]-14'-ylphenyl)phenyl]pyrrole-2,5-diamine
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3-[9-[4-[3-[4-[3-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 154590573
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CID 58501039
3-[4-[9-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-9-yl]phenyl]-9-[3-[9-[4-[4-[9-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-9-yl]phenyl]phenyl]carbazol-3-yl]phenyl]carbazole
CID 146517009
9-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 126543721

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine?
The IUPAC name of 1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine (CID 163984187) is 1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine.
What is the SMILES notation for 1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine?
The canonical SMILES for 1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine is C/C=C\c1c(/C=C\C)c(N)n(-c2ccc(-c3ccc(-n4c5ccccc5c5nc6c(cc54)C(c4ccccc4)(c4ccccc4)c4ccccc4-6)cc3)cc2)c1N.
What is the InChIKey of 1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine?
The InChIKey is TUVUVMPTQBBDFJ-DLXFVVKBSA-N. The full InChI is InChI=1S/C52H41N5/c1-3-15-40-41(16-4-2)51(54)57(50(40)53)39-31-27-35(28-32-39)34-25-29-38(30-26-34)56-46-24-14-12-22-43(46)49-47(56)33-45-48(55-49)42-21-11-13-23-44(42)52(45,36-17-7-5-8-18-36)37-19-9-6-10-20-37/h3-33H,53-54H2,1-2H3/b15-3-,16-4-.
What are the key properties of 1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine?
1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine has a molecular weight of 735.93 g/mol, XLogP of 12.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(14,14-diphenyl-2,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-10-yl)phenyl]phenyl]-3,4-bis[(Z)-prop-1-enyl]pyrrole-2,5-diamine is sourced from PubChem (CID 163984187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).