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

C52H41N5 — CID 163763152

IUPAC3,4-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
SMILESC/C=C\c1c(/C=C\C)c(N)n(-c2ccc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5C5=CC=CCC54)c4ccncc4-6)cc3)cc2)c1N
InChIInChI=1S/C52H41N5/c1-3-11-39-40(12-4-2)51(54)57(50(39)53)35-25-21-33(22-26-35)32-19-23-34(24-20-32)56-48-18-10-7-15-38(48)42-29-41-43-31-55-28-27-46(43)52(47(41)30-49(42)56)44-16-8-5-13-36(44)37-14-6-9-17-45(37)52/h3-16,18-31,45H,17,53-54H2,1-2H3/b11-3-,12-4-
InChIKeyLZYMSZFEFUHLGK-LPPGRIHKSA-N
MW735.93 g/mol
LogP12.15
Rot. Bonds5

About 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

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 (PubChem CID 163763152) has the molecular formula C52H41N5 and a molecular weight of 735.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4-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
PubChem CID163763152
Molecular FormulaC52H41N5
Molecular Weight735.93 g/mol
Exact Mass735.34
IUPAC Name3,4-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
SMILESC/C=C\c1c(/C=C\C)c(N)n(-c2ccc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5C5=CC=CCC54)c4ccncc4-6)cc3)cc2)c1N
InChIInChI=1S/C52H41N5/c1-3-11-39-40(12-4-2)51(54)57(50(39)53)35-25-21-33(22-26-35)32-19-23-34(24-20-32)56-48-18-10-7-15-38(48)42-29-41-43-31-55-28-27-46(43)52(47(41)30-49(42)56)44-16-8-5-13-36(44)37-14-6-9-17-45(37)52/h3-16,18-31,45H,17,53-54H2,1-2H3/b11-3-,12-4-
InChIKeyLZYMSZFEFUHLGK-LPPGRIHKSA-N
XLogP12.15
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.93
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-[(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]pyrrolo[3,2-b]pyridin-2-amine
CID 163413841
14'-[4-[4-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,12-tetraen-8-yl)phenyl]phenyl]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]
CID 163790824
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
7,7-dimethyl-5-pyridin-4-ylindeno[2,1-b]carbazole
CID 66805075
24,24-dimethyl-20-(4-phenylphenyl)-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,21,23(31),25,27,29-pentadecaene
CID 142363377
5'-[4-[4-[(2E)-2-[(Z)-but-2-enylidene]-3-methylideneindol-1-yl]phenyl]phenyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 156642987
22-(9,9-dimethyl-8,8a-dihydrofluoren-2-yl)-10,10-dimethyl-18-(9-phenylcarbazol-2-yl)-22-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
CID 118362888
7,7-dimethyl-5-[4-[4-(1,6-naphthyridin-4-yl)phenyl]sulfonylphenyl]indeno[2,1-b]carbazole
CID 135252723
2-cyclohexa-2,4-dien-1-yl-5-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 123766277
2-[4-(14,14-dimethyl-7,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]xanthen-9-one
CID 146186205
5'-(4-dibenzofuran-2-ylphenyl)spiro[4a,9a-dihydrothioxanthene-9,7'-indeno[2,1-b]carbazole]
CID 138547959
3-[(Z)-prop-1-enyl]-1-[4-[4-[(9R)-spiro[18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14(19),15-heptaene-9,9'-4a,9a-dihydrofluorene]-20-yl]phenyl]phenyl]pyrrolo[3,2-c]pyridin-2-amine
CID 163478113

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 163763152) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\c1c(/C=C\C)c(N)n(-c2ccc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5C5=CC=CCC54)c4ccncc4-6)cc3)cc2)c1N.
What is the InChIKey of 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?
The InChIKey is LZYMSZFEFUHLGK-LPPGRIHKSA-N. The full InChI is InChI=1S/C52H41N5/c1-3-11-39-40(12-4-2)51(54)57(50(39)53)35-25-21-33(22-26-35)32-19-23-34(24-20-32)56-48-18-10-7-15-38(48)42-29-41-43-31-55-28-27-46(43)52(47(41)30-49(42)56)44-16-8-5-13-36(44)37-14-6-9-17-45(37)52/h3-16,18-31,45H,17,53-54H2,1-2H3/b11-3-,12-4-.
What are the key properties of 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?
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 has a molecular weight of 735.93 g/mol, XLogP of 12.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163763152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).