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

C52H41N5 — CID 163478113

IUPAC3-[(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
SMILESC/C=C\c1c(N)n(-c2ccc(-c3ccc(-n4c5c(c6ccc7c(c64)C4C=CC=CC4[C@]74c6ccccc6C6C=CC=CC64)C=CCN5)cc3)cc2)c2ccncc12
InChIInChI=1S/C52H41N5/c1-2-10-39-42-31-54-30-28-47(42)56(50(39)53)34-22-18-32(19-23-34)33-20-24-35(25-21-33)57-49-38(40-14-9-29-55-51(40)57)26-27-46-48(49)41-13-5-8-17-45(41)52(46)43-15-6-3-11-36(43)37-12-4-7-16-44(37)52/h2-28,30-31,36,41,43,45,55H,29,53H2,1H3/b10-2-/t36?,41?,43?,45?,52-/m0/s1
InChIKeyCCEKTBLLZUFQPL-VPFLUUFISA-N
MW735.94 g/mol
LogP11.66
Rot. Bonds4

About 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

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 (PubChem CID 163478113) has the molecular formula C52H41N5 and a molecular weight of 735.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID163478113
Molecular FormulaC52H41N5
Molecular Weight735.94 g/mol
Exact Mass735.34
IUPAC Name3-[(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
SMILESC/C=C\c1c(N)n(-c2ccc(-c3ccc(-n4c5c(c6ccc7c(c64)C4C=CC=CC4[C@]74c6ccccc6C6C=CC=CC64)C=CCN5)cc3)cc2)c2ccncc12
InChIInChI=1S/C52H41N5/c1-2-10-39-42-31-54-30-28-47(42)56(50(39)53)34-22-18-32(19-23-34)33-20-24-35(25-21-33)57-49-38(40-14-9-29-55-51(40)57)26-27-46-48(49)41-13-5-8-17-45(41)52(46)43-15-6-3-11-36(43)37-12-4-7-16-44(37)52/h2-28,30-31,36,41,43,45,55H,29,53H2,1H3/b10-2-/t36?,41?,43?,45?,52-/m0/s1
InChIKeyCCEKTBLLZUFQPL-VPFLUUFISA-N
XLogP11.66
TPSA60.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.94
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
1,3-diphenylpyrrolo[3,2-c]pyridin-2-amine
CID 175479523
11a-methyl-7,7-diphenyl-12-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]-7aH-indeno[1,2-a]carbazole
CID 163829945
8-[4-[4-[2-[4-[4-(1-methyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]propan-2-yl]phenyl]phenyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 152974605
6-[2-[2-(9,10-diphenylanthracen-2-yl)phenyl]phenyl]-9-phenyl-1,2-dihydropyrido[2,3-b]indole
CID 126605163
8-[4-[4-[[4-(1,2-dihydrocarbazol-9-yl)phenyl]methyl]phenyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 143295809
8-[4-[[4-(4-benzylphenyl)phenyl]methyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;propane
CID 143216209
8-(4a,4b-dihydrotriphenylen-2-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 123506605
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
9-[4-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)-1,2-dihydropyridin-2-yl]-2-pyridinyl]phenyl]-1,2-dihydropyrido[2,3-b]indole
CID 90392899
9-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-3-[4-[(E)-2-[4-[7'-[4-[(E)-prop-1-enyl]phenyl]spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yl]phenyl]ethenyl]phenyl]carbazole
CID 89093963

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C\c1c(N)n(-c2ccc(-c3ccc(-n4c5c(c6ccc7c(c64)C4C=CC=CC4[C@]74c6ccccc6C6C=CC=CC64)C=CCN5)cc3)cc2)c2ccncc12.
What is the InChIKey of 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?
The InChIKey is CCEKTBLLZUFQPL-VPFLUUFISA-N. The full InChI is InChI=1S/C52H41N5/c1-2-10-39-42-31-54-30-28-47(42)56(50(39)53)34-22-18-32(19-23-34)33-20-24-35(25-21-33)57-49-38(40-14-9-29-55-51(40)57)26-27-46-48(49)41-13-5-8-17-45(41)52(46)43-15-6-3-11-36(43)37-12-4-7-16-44(37)52/h2-28,30-31,36,41,43,45,55H,29,53H2,1H3/b10-2-/t36?,41?,43?,45?,52-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 735.94 g/mol, XLogP of 11.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163478113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).